./iterations/neb0_image08_iter285_OUTCAR.out output for 44: 750-->752: Si-OH + Si-H , to Si-O-SI + H2 (TSS)
Status:
finished
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.30 09:48:29
running on 1 total cores
distrk: each k-point on 1 cores, 1 groups
distr: one band on NCORE= 1 cores, 1 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.73 1.11 0.32
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE O 08Apr2002 :
energy of atom 1 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 3 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.474 0.213 0.494- 5 1.64 6 1.64
2 0.583 0.453 0.430- 6 1.64 8 1.64
3 0.317 0.354 0.665- 7 1.64 5 1.64
4 0.361 0.578 0.520- 7 1.64 8 1.65
5 0.334 0.215 0.579- 9 1.48 10 1.48 1 1.64 3 1.64
6 0.611 0.293 0.453- 11 1.48 12 1.48 2 1.64 1 1.64
7 0.297 0.517 0.658- 14 1.49 13 1.49 3 1.64 4 1.64
8 0.505 0.596 0.444- 16 1.49 17 1.49 2 1.64 4 1.65
9 0.336 0.104 0.677- 5 1.48
10 0.223 0.203 0.482- 5 1.48
11 0.663 0.238 0.326- 6 1.48
12 0.709 0.278 0.564- 6 1.48
13 0.151 0.548 0.659- 7 1.49
14 0.368 0.576 0.775- 7 1.49
15 0.318 0.914 0.471- 18 0.75
16 0.477 0.650 0.308- 8 1.49
17 0.592 0.689 0.522- 8 1.49
18 0.290 0.853 0.503- 15 0.75
LATTYP: Found a simple cubic cell.
ALAT = 10.0000000000
Lattice vectors:
A1 = ( 10.0000000000, 0.0000000000, 0.0000000000)
A2 = ( 0.0000000000, 10.0000000000, 0.0000000000)
A3 = ( 0.0000000000, 0.0000000000, 10.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple cubic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 48 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 1000.0000
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
position of ions in fractional coordinates (direct lattice)
0.474239880 0.212967790 0.493794160
0.583260870 0.452875500 0.429990880
0.317319120 0.353832450 0.664989290
0.360656700 0.577948940 0.519977180
0.334331780 0.214633340 0.579339100
0.611491020 0.293377780 0.453330990
0.296739420 0.516656270 0.658400130
0.505463570 0.596471710 0.443542440
0.335669510 0.103743110 0.677295480
0.222883550 0.202756230 0.482259810
0.663225720 0.238069650 0.326450760
0.709244140 0.278435530 0.563594920
0.151486120 0.548435600 0.659418920
0.367683380 0.576090280 0.774673910
0.317696570 0.914041660 0.470887090
0.476731010 0.650497080 0.308105380
0.592316340 0.688799250 0.521675080
0.289647450 0.852885660 0.503332250
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 2 2 2
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000
0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000
Length of vectors
0.050000000 0.050000000 0.050000000
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 8 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.500000 0.000000 0.000000 1.000000
0.000000 0.500000 0.000000 1.000000
0.000000 0.000000 0.500000 1.000000
0.500000 0.500000 0.000000 1.000000
0.000000 0.500000 0.500000 1.000000
0.500000 0.000000 0.500000 1.000000
0.500000 0.500000 0.500000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.050000 0.000000 0.000000 1.000000
0.000000 0.050000 0.000000 1.000000
0.000000 0.000000 0.050000 1.000000
0.050000 0.050000 0.000000 1.000000
0.000000 0.050000 0.050000 1.000000
0.050000 0.000000 0.050000 1.000000
0.050000 0.050000 0.050000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35
number of dos NEDOS = 301 number of ions NIONS = 18
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = 125000
max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378
dimension x,y,z NGX = 50 NGY = 50 NGZ = 50
dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100
support grid NGXF= 100 NGYF= 100 NGZF= 100
ions per type = 4 4 10
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 16.00 28.09 1.00
Ionic Valenz
ZVAL = 6.00 4.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.73 1.11 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00
NELECT = 50.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.71E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 55.56 374.91
Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744
Thomas-Fermi vector in A = 1.655972
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 10
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.05000000 0.00000000 0.00000000 0.125
0.00000000 0.05000000 0.00000000 0.125
0.00000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.00000000 0.125
0.00000000 0.05000000 0.05000000 0.125
0.05000000 0.00000000 0.05000000 0.125
0.05000000 0.05000000 0.05000000 0.125
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.125
0.50000000 0.00000000 0.00000000 0.125
0.00000000 0.50000000 0.00000000 0.125
0.00000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.00000000 0.125
0.00000000 0.50000000 0.50000000 0.125
0.50000000 0.00000000 0.50000000 0.125
0.50000000 0.50000000 0.50000000 0.125
position of ions in fractional coordinates (direct lattice)
0.47423988 0.21296779 0.49379416
0.58326087 0.45287550 0.42999088
0.31731912 0.35383245 0.66498929
0.36065670 0.57794894 0.51997718
0.33433178 0.21463334 0.57933910
0.61149102 0.29337778 0.45333099
0.29673942 0.51665627 0.65840013
0.50546357 0.59647171 0.44354244
0.33566951 0.10374311 0.67729548
0.22288355 0.20275623 0.48225981
0.66322572 0.23806965 0.32645076
0.70924414 0.27843553 0.56359492
0.15148612 0.54843560 0.65941892
0.36768338 0.57609028 0.77467391
0.31769657 0.91404166 0.47088709
0.47673101 0.65049708 0.30810538
0.59231634 0.68879925 0.52167508
0.28964745 0.85288566 0.50333225
position of ions in cartesian coordinates (Angst):
4.74239880 2.12967790 4.93794160
5.83260870 4.52875500 4.29990880
3.17319120 3.53832450 6.64989290
3.60656700 5.77948940 5.19977180
3.34331780 2.14633340 5.79339100
6.11491020 2.93377780 4.53330990
2.96739420 5.16656270 6.58400130
5.05463570 5.96471710 4.43542440
3.35669510 1.03743110 6.77295480
2.22883550 2.02756230 4.82259810
6.63225720 2.38069650 3.26450760
7.09244140 2.78435530 5.63594920
1.51486120 5.48435600 6.59418920
3.67683380 5.76090280 7.74673910
3.17696570 9.14041660 4.70887090
4.76731010 6.50497080 3.08105380
5.92316340 6.88799250 5.21675080
2.89647450 8.52885660 5.03332250
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037
k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184
k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184
k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184
k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176
k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176
k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176
k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048
maximum and minimum number of plane-waves per node : 18184 18037
maximum number of plane-waves: 18184
maximum index in each direction:
IXMAX= 16 IYMAX= 16 IZMAX= 16
IXMIN= -16 IYMIN= -16 IZMIN= -16
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 70 to avoid them
WARNING: aliasing errors must be expected set NGY to 70 to avoid them
WARNING: aliasing errors must be expected set NGZ to 70 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 33 NGY = 33 NGZ = 33
(NGX =100 NGY =100 NGZ =100)
gives a total of 35937 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 50.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 1346
Maximum index for augmentation-charges 4062 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.177
Maximum number of real-space cells 3x 3x 3
Maximum number of reciprocal cells 3x 3x 3
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 624
total energy-change (2. order) : 0.3751779E+03 (-0.1428973E+04)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -2877.02075201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14564097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00270906
eigenvalues EBANDS = -267.62561590
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 375.17790547 eV
energy without entropy = 375.17519641 energy(sigma->0) = 375.17700245
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 869
total energy-change (2. order) :-0.3708108E+03 (-0.3584962E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -2877.02075201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14564097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.00400021
eigenvalues EBANDS = -638.43766923
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4.36714329 eV
energy without entropy = 4.36314308 energy(sigma->0) = 4.36580989
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 648
total energy-change (2. order) :-0.1007405E+03 (-0.1004097E+03)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -2877.02075201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14564097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01379270
eigenvalues EBANDS = -739.18801155
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.37340654 eV
energy without entropy = -96.38719924 energy(sigma->0) = -96.37800411
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 704
total energy-change (2. order) :-0.4896806E+01 (-0.4885558E+01)
number of electron 50.0000000 magnetization
augmentation part 50.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -2877.02075201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14564097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01722767
eigenvalues EBANDS = -744.08825290
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.27021292 eV
energy without entropy = -101.28744059 energy(sigma->0) = -101.27595547
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) :-0.9691059E-01 (-0.9687037E-01)
number of electron 49.9999998 magnetization
augmentation part 2.7033217 magnetization
Broyden mixing:
rms(total) = 0.22795E+01 rms(broyden)= 0.22786E+01
rms(prec ) = 0.27819E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -2877.02075201
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 96.14564097
PAW double counting = 1760.03338038 -1696.94371359
entropy T*S EENTRO = 0.01696698
eigenvalues EBANDS = -744.18490280
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -101.36712351 eV
energy without entropy = -101.38409049 energy(sigma->0) = -101.37277917
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 720
total energy-change (2. order) : 0.8698961E+01 (-0.3077122E+01)
number of electron 49.9999998 magnetization
augmentation part 2.1372520 magnetization
Broyden mixing:
rms(total) = 0.11950E+01 rms(broyden)= 0.11946E+01
rms(prec ) = 0.13275E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1958
1.1958
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -2979.03243350
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 102.99631901
PAW double counting = 3169.47464189 -3107.87667558
entropy T*S EENTRO = 0.01846564
eigenvalues EBANDS = -638.83473623
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -92.66816222 eV
energy without entropy = -92.68662786 energy(sigma->0) = -92.67431743
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.8806794E+00 (-0.1720670E+00)
number of electron 49.9999998 magnetization
augmentation part 2.0502844 magnetization
Broyden mixing:
rms(total) = 0.48002E+00 rms(broyden)= 0.47995E+00
rms(prec ) = 0.58338E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2809
1.1132 1.4486
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3005.75673488
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 105.20858370
PAW double counting = 4911.82213693 -4850.36102562
entropy T*S EENTRO = 0.01589967
eigenvalues EBANDS = -613.30259913
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.78748279 eV
energy without entropy = -91.80338245 energy(sigma->0) = -91.79278268
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 728
total energy-change (2. order) : 0.3757725E+00 (-0.5469571E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0688044 magnetization
Broyden mixing:
rms(total) = 0.16167E+00 rms(broyden)= 0.16166E+00
rms(prec ) = 0.22018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4733
2.1919 1.1140 1.1140
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3021.39853421
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 106.51930838
PAW double counting = 5694.71044339 -5633.26443594
entropy T*S EENTRO = 0.01411915
eigenvalues EBANDS = -598.57886758
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.41171027 eV
energy without entropy = -91.42582942 energy(sigma->0) = -91.41641665
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 736
total energy-change (2. order) : 0.8036825E-01 (-0.1303159E-01)
number of electron 49.9999998 magnetization
augmentation part 2.0714452 magnetization
Broyden mixing:
rms(total) = 0.42193E-01 rms(broyden)= 0.42172E-01
rms(prec ) = 0.84931E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5865
2.4513 1.1007 1.1007 1.6932
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3036.99825364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.51393208
PAW double counting = 5994.76697903 -5933.37472081
entropy T*S EENTRO = 0.01395222
eigenvalues EBANDS = -583.83948745
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33134201 eV
energy without entropy = -91.34529423 energy(sigma->0) = -91.33599275
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 733
total energy-change (2. order) : 0.8416372E-02 (-0.4533771E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0605375 magnetization
Broyden mixing:
rms(total) = 0.30556E-01 rms(broyden)= 0.30544E-01
rms(prec ) = 0.53163E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6628
2.5101 2.5101 0.9545 1.1696 1.1696
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3047.03934137
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91081804
PAW double counting = 6011.32663275 -5949.95009171
entropy T*S EENTRO = 0.01432755
eigenvalues EBANDS = -574.17152746
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32292564 eV
energy without entropy = -91.33725319 energy(sigma->0) = -91.32770149
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 608
total energy-change (2. order) :-0.4854083E-02 (-0.1469072E-02)
number of electron 49.9999998 magnetization
augmentation part 2.0686020 magnetization
Broyden mixing:
rms(total) = 0.15794E-01 rms(broyden)= 0.15785E-01
rms(prec ) = 0.30382E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6832
2.8457 2.0070 2.0070 0.9394 1.1502 1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3048.13937592
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.80304816
PAW double counting = 5923.65025483 -5862.22373065
entropy T*S EENTRO = 0.01432415
eigenvalues EBANDS = -573.01855686
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.32777972 eV
energy without entropy = -91.34210387 energy(sigma->0) = -91.33255444
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 634
total energy-change (2. order) :-0.2941172E-02 (-0.2960524E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0685556 magnetization
Broyden mixing:
rms(total) = 0.11217E-01 rms(broyden)= 0.11216E-01
rms(prec ) = 0.19129E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8344
3.8316 2.5270 2.1565 1.1701 1.1701 0.9331 1.0524
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3051.21283077
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.91238887
PAW double counting = 5948.81070666 -5887.38355738
entropy T*S EENTRO = 0.01429311
eigenvalues EBANDS = -570.05797794
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33072090 eV
energy without entropy = -91.34501400 energy(sigma->0) = -91.33548526
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 639
total energy-change (2. order) :-0.3791257E-02 (-0.2682518E-03)
number of electron 49.9999998 magnetization
augmentation part 2.0646574 magnetization
Broyden mixing:
rms(total) = 0.56862E-02 rms(broyden)= 0.56802E-02
rms(prec ) = 0.94553E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.8457
4.2857 2.4658 2.2463 1.4574 0.9574 1.0492 1.1518 1.1518
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.13633446
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.94308434
PAW double counting = 5953.28726735 -5891.86422288
entropy T*S EENTRO = 0.01437232
eigenvalues EBANDS = -568.16493537
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33451215 eV
energy without entropy = -91.34888447 energy(sigma->0) = -91.33930292
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 672
total energy-change (2. order) :-0.3201972E-02 (-0.8778338E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0664622 magnetization
Broyden mixing:
rms(total) = 0.26772E-02 rms(broyden)= 0.26747E-02
rms(prec ) = 0.48861E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9798
5.7502 2.6915 2.4140 1.7621 1.1168 1.1168 0.9183 1.0243 1.0243
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.25417963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92507688
PAW double counting = 5950.68900860 -5889.26235154
entropy T*S EENTRO = 0.01442507
eigenvalues EBANDS = -568.03595006
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33771412 eV
energy without entropy = -91.35213920 energy(sigma->0) = -91.34252248
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.1451164E-02 (-0.1757356E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0660216 magnetization
Broyden mixing:
rms(total) = 0.18813E-02 rms(broyden)= 0.18807E-02
rms(prec ) = 0.31965E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9495
6.0845 2.7511 2.1156 2.1156 0.9465 0.9465 1.1502 1.1502 1.1173 1.1173
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.51667895
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.93181999
PAW double counting = 5953.75884129 -5892.33489379
entropy T*S EENTRO = 0.01442212
eigenvalues EBANDS = -567.77893250
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.33916529 eV
energy without entropy = -91.35358741 energy(sigma->0) = -91.34397266
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 658
total energy-change (2. order) :-0.1018079E-02 (-0.1520940E-04)
number of electron 49.9999998 magnetization
augmentation part 2.0662182 magnetization
Broyden mixing:
rms(total) = 0.11527E-02 rms(broyden)= 0.11515E-02
rms(prec ) = 0.19233E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0320
6.9271 3.2507 2.5194 2.0487 1.3359 1.1486 1.1486 0.9508 0.9508 1.0358
1.0358
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.40931890
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92272380
PAW double counting = 5949.78542719 -5888.35984382
entropy T*S EENTRO = 0.01437951
eigenvalues EBANDS = -567.87980770
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34018337 eV
energy without entropy = -91.35456288 energy(sigma->0) = -91.34497654
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 664
total energy-change (2. order) :-0.4317033E-03 (-0.3758951E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0660847 magnetization
Broyden mixing:
rms(total) = 0.10980E-02 rms(broyden)= 0.10978E-02
rms(prec ) = 0.14857E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.9636
7.0607 3.3299 2.5226 2.0937 1.5776 1.1434 1.1434 0.9760 0.9760 0.9411
0.9411 0.8581
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.44592849
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92475559
PAW double counting = 5951.35797960 -5889.93299100
entropy T*S EENTRO = 0.01438831
eigenvalues EBANDS = -567.84507563
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34061507 eV
energy without entropy = -91.35500338 energy(sigma->0) = -91.34541117
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 504
total energy-change (2. order) :-0.1149552E-03 (-0.1262795E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0661232 magnetization
Broyden mixing:
rms(total) = 0.59011E-03 rms(broyden)= 0.58991E-03
rms(prec ) = 0.84264E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0830
7.4688 4.1676 2.5537 2.5537 1.7765 1.1016 1.1016 1.1588 1.1588 1.1276
1.0235 0.9430 0.9430
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.42249600
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92359300
PAW double counting = 5950.46508860 -5889.03984397
entropy T*S EENTRO = 0.01440081
eigenvalues EBANDS = -567.86772903
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34073003 eV
energy without entropy = -91.35513083 energy(sigma->0) = -91.34553030
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 510
total energy-change (2. order) :-0.1578283E-03 (-0.2468939E-05)
number of electron 49.9999998 magnetization
augmentation part 2.0660483 magnetization
Broyden mixing:
rms(total) = 0.41384E-03 rms(broyden)= 0.41343E-03
rms(prec ) = 0.54127E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0319
7.5865 4.4250 2.6292 2.4754 1.8793 1.0875 1.0875 1.1595 1.1595 1.1532
0.9981 0.9696 0.9180 0.9180
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.40266100
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92295776
PAW double counting = 5950.10024876 -5888.67502556
entropy T*S EENTRO = 0.01440793
eigenvalues EBANDS = -567.88707231
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34088785 eV
energy without entropy = -91.35529579 energy(sigma->0) = -91.34569050
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 520
total energy-change (2. order) :-0.1540308E-04 (-0.1658624E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0660097 magnetization
Broyden mixing:
rms(total) = 0.25020E-03 rms(broyden)= 0.25017E-03
rms(prec ) = 0.33857E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0552
7.7601 4.6049 2.6011 2.6011 1.9779 1.2403 1.2403 1.2664 1.2664 1.1857
1.1857 1.0884 0.9118 0.9492 0.9492
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.41456628
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92373711
PAW double counting = 5950.49328576 -5889.06820922
entropy T*S EENTRO = 0.01440284
eigenvalues EBANDS = -567.87581001
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34090326 eV
energy without entropy = -91.35530610 energy(sigma->0) = -91.34570420
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 400
total energy-change (2. order) :-0.2209898E-04 (-0.5829633E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0659368 magnetization
Broyden mixing:
rms(total) = 0.28244E-03 rms(broyden)= 0.28210E-03
rms(prec ) = 0.36189E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 2.0324
7.8783 4.8674 2.8888 2.5558 2.0549 1.9044 1.1919 1.1919 1.1208 1.1208
1.0231 1.0231 0.9475 0.9475 0.9011 0.9011
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.42174825
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92421576
PAW double counting = 5950.51159650 -5889.08666346
entropy T*S EENTRO = 0.01439412
eigenvalues EBANDS = -567.86897658
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34092536 eV
energy without entropy = -91.35531948 energy(sigma->0) = -91.34572340
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 501
total energy-change (2. order) :-0.3257076E-05 (-0.1107023E-06)
number of electron 49.9999998 magnetization
augmentation part 2.0659368 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 7.53305549
Ewald energy TEWEN = 1086.95110536
-Hartree energ DENC = -3053.41677671
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 107.92387912
PAW double counting = 5950.41788373 -5888.99287132
entropy T*S EENTRO = 0.01439770
eigenvalues EBANDS = -567.87369769
atomic energy EATOM = 2266.10209571
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -91.34092861 eV
energy without entropy = -91.35532631 energy(sigma->0) = -91.34572785
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.7215 0.9892 0.5201
(the norm of the test charge is 1.0000)
1 -79.7314 2 -79.7529 3 -79.7327 4 -79.7490 5 -93.1218
6 -93.1351 7 -93.1562 8 -93.1662 9 -39.6842 10 -39.6601
11 -39.7022 12 -39.6537 13 -39.7275 14 -39.6916 15 -40.4634
16 -39.6818 17 -39.6531 18 -40.4686
E-fermi : -5.6993 XC(G=0): -2.5895 alpha+bet : -1.5350
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.3538 2.00000
2 -23.8367 2.00000
3 -23.8134 2.00000
4 -23.2787 2.00000
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band No. band energies occupation
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band No. band energies occupation
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band No. band energies occupation
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--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
13.687 -16.771 -0.039 -0.022 0.001 0.049 0.028 -0.002
-16.771 20.579 0.050 0.028 -0.002 -0.063 -0.035 0.002
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-0.022 0.028 0.010 -10.257 0.061 -0.013 12.671 -0.082
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total augmentation occupancy for first ion, spin component: 1
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-0.002 -0.001 0.050 -0.083 0.422 0.014 -0.023 0.080
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 7.53306 7.53306 7.53306
Ewald 248.66965 1276.46650 -438.18712 -76.26909 -81.23367 -690.43568
Hartree 920.79094 1712.92142 419.69688 -55.48013 -51.02852 -448.04577
E(xc) -204.67017 -204.03029 -205.07828 -0.00137 -0.11789 -0.59702
Local -1746.69744 -3544.71913 -574.81840 131.95934 127.43208 1115.23418
n-local 15.06300 13.60083 15.72732 -0.18044 0.13617 0.68153
augment 7.55167 6.97845 8.06319 0.04535 0.11500 0.74509
Kinetic 749.19475 728.97511 764.72586 -0.00436 4.74584 22.33183
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -2.5645406 -2.2740623 -2.3375009 0.0693124 0.0490082 -0.0858386
in kB -4.1088488 -3.6434511 -3.7450910 0.1110507 0.0785199 -0.1375286
external PRESSURE = -3.8324636 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 1000.00
direct lattice vectors reciprocal lattice vectors
10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000
0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000
0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000
length of vectors
10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.346E+02 0.184E+03 0.637E+02 0.351E+02 -.200E+03 -.726E+02 -.502E+00 0.160E+02 0.891E+01 0.652E-04 -.425E-03 -.287E-03
-.162E+03 -.518E+02 0.107E+03 0.172E+03 0.550E+02 -.114E+03 -.100E+02 -.315E+01 0.746E+01 0.172E-03 0.151E-03 -.263E-03
0.927E+02 0.520E+02 -.184E+03 -.919E+02 -.568E+02 0.202E+03 -.694E+00 0.492E+01 -.181E+02 -.181E-03 0.296E-04 0.741E-04
0.113E+03 -.148E+03 0.538E+02 -.128E+03 0.156E+03 -.661E+02 0.156E+02 -.833E+01 0.123E+02 0.177E-03 0.290E-03 0.176E-04
0.110E+03 0.140E+03 -.220E+02 -.113E+03 -.143E+03 0.219E+02 0.258E+01 0.252E+01 0.690E-01 0.298E-03 -.454E-03 -.373E-03
-.164E+03 0.839E+02 0.416E+02 0.168E+03 -.854E+02 -.417E+02 -.345E+01 0.158E+01 0.139E+00 -.441E-03 0.606E-03 -.108E-03
0.103E+03 -.943E+02 -.133E+03 -.104E+03 0.963E+02 0.135E+03 0.998E+00 -.205E+01 -.216E+01 -.402E-04 0.482E-03 0.177E-03
-.688E+02 -.152E+03 0.765E+02 0.700E+02 0.156E+03 -.773E+02 -.118E+01 -.324E+01 0.833E+00 0.421E-03 -.600E-03 -.139E-03
0.879E+01 0.394E+02 -.340E+02 -.875E+01 -.419E+02 0.362E+02 -.248E-01 0.243E+01 -.215E+01 -.680E-05 -.743E-04 -.389E-05
0.443E+02 0.175E+02 0.277E+02 -.468E+02 -.178E+02 -.299E+02 0.240E+01 0.256E+00 0.210E+01 0.184E-04 -.304E-04 -.509E-05
-.288E+02 0.231E+02 0.420E+02 0.300E+02 -.244E+02 -.449E+02 -.114E+01 0.120E+01 0.280E+01 -.226E-04 0.151E-04 -.244E-04
-.442E+02 0.130E+02 -.287E+02 0.465E+02 -.133E+02 0.312E+02 -.212E+01 0.327E+00 -.239E+01 -.179E-04 0.347E-04 0.256E-05
0.498E+02 -.170E+02 -.126E+02 -.529E+02 0.177E+02 0.126E+02 0.312E+01 -.680E+00 -.260E-01 0.605E-05 0.221E-04 0.614E-04
-.999E+01 -.252E+02 -.484E+02 0.115E+02 0.265E+02 0.509E+02 -.152E+01 -.128E+01 -.249E+01 -.640E-05 0.588E-04 0.427E-04
0.177E+01 -.143E+02 0.155E+02 0.195E+00 0.186E+02 -.178E+02 -.191E+01 -.416E+01 0.223E+01 0.380E-04 -.202E-04 0.363E-04
0.166E+01 -.268E+02 0.477E+02 -.228E+01 0.279E+02 -.506E+02 0.626E+00 -.118E+01 0.292E+01 0.382E-04 0.861E-06 -.120E-04
-.342E+02 -.376E+02 -.159E+02 0.360E+02 0.396E+02 0.176E+02 -.185E+01 -.197E+01 -.165E+01 -.462E-04 -.194E-04 -.304E-04
0.196E+02 0.659E+01 -.543E+01 -.215E+02 -.109E+02 0.769E+01 0.193E+01 0.419E+01 -.221E+01 0.691E-04 0.401E-04 0.137E-04
-----------------------------------------------------------------------------------------------
-.282E+01 -.737E+01 -.849E+01 0.355E-13 -.142E-13 0.409E-13 0.280E+01 0.736E+01 0.849E+01 0.540E-03 0.105E-03 -.821E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
4.74240 2.12968 4.93794 0.044950 0.010098 -0.043854
5.83261 4.52875 4.29991 -0.055997 0.104482 -0.028583
3.17319 3.53832 6.64989 0.032422 0.046993 0.034166
3.60657 5.77949 5.19977 0.044869 0.008957 -0.093912
3.34332 2.14633 5.79339 -0.067613 0.034134 0.045887
6.11491 2.93378 4.53331 -0.021240 0.037037 0.026785
2.96739 5.16656 6.58400 -0.054542 -0.008689 0.087274
5.05464 5.96472 4.43542 0.020746 0.052084 -0.038719
3.35670 1.03743 6.77295 0.024430 -0.070984 0.042785
2.22884 2.02756 4.82260 -0.097835 -0.042089 -0.063966
6.63226 2.38070 3.26451 0.008496 -0.104432 -0.109750
7.09244 2.78436 5.63595 0.109073 -0.003220 0.101588
1.51486 5.48436 6.59419 0.015968 0.002364 -0.026431
3.67683 5.76090 7.74674 -0.002999 -0.012193 0.070164
3.17697 9.14042 4.70887 0.053496 0.115658 -0.080266
4.76731 6.50497 3.08105 0.009702 -0.048383 0.007684
5.92316 6.88799 5.21675 -0.009457 -0.006439 0.024951
2.89647 8.52886 5.03332 -0.054470 -0.115379 0.044199
-----------------------------------------------------------------------------------
total drift: -0.014586 -0.008923 0.007215
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -91.3409286136 eV
energy without entropy= -91.3553263126 energy(sigma->0) = -91.34572785
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.7 %
volume of typ 2: 2.3 %
volume of typ 3: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 1.235 2.978 0.005 4.218
2 1.232 2.985 0.004 4.222
3 1.236 2.975 0.005 4.216
4 1.238 2.969 0.005 4.213
5 0.674 0.960 0.309 1.943
6 0.672 0.961 0.312 1.945
7 0.674 0.960 0.307 1.941
8 0.672 0.955 0.306 1.933
9 0.153 0.001 0.000 0.154
10 0.153 0.001 0.000 0.154
11 0.153 0.001 0.000 0.154
12 0.153 0.001 0.000 0.154
13 0.152 0.001 0.000 0.153
14 0.152 0.001 0.000 0.153
15 0.158 0.001 0.000 0.159
16 0.152 0.001 0.000 0.153
17 0.152 0.001 0.000 0.153
18 0.157 0.001 0.000 0.159
--------------------------------------------------
tot 9.17 15.75 1.25 26.18
total amount of memory used by VASP MPI-rank0 218267. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 1517. kBytes
fftplans : 34720. kBytes
grid : 70000. kBytes
one-center: 55. kBytes
wavefun : 81975. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 157.083
User time (sec): 156.259
System time (sec): 0.824
Elapsed time (sec): 157.216
Maximum memory used (kb): 886332.
Average memory used (kb): N/A
Minor page faults: 182376
Major page faults: 0
Voluntary context switches: 2516